Na2U(WO5)2

Alexandria ALEX

Alex-ID: agm005277307 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2U(WO5)2

Alex-ID

agm005277307

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

454.36

Å³

晶胞参数 a

7.2301

晶胞参数 b

7.6358

晶胞参数 c

8.5552

α 角

89.94

β 角

88.60

γ 角

105.78

组成

元素组成（原子分数）

组成信息

化学式

Na2U(WO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.6137

eV/atom

校正后总能量

-257.2402

原始总能量

-225.7904

电子结构

间接带隙

2.0523

直接带隙

2.0528

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D10_43_spg2

分解产物

Na2U(WO5)2

计算时间

2023-03-30 03:07:40.322876

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005277307).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005277307
data_agm005277307
_cell_length_a     7.23006
_cell_length_b     7.63579
_cell_length_c     8.55518
_cell_angle_alpha  89.93886
_cell_angle_beta   88.59907
_cell_angle_gamma  105.77685
_cell_volume       454.36462
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.38343 0.08895 0.76877 1.00000
  Na2 Na 0.60115 0.39777 0.24686 1.00000
  Na3 Na 0.61657 0.91105 0.23123 1.00000
  Na4 Na 0.39885 0.60223 0.75314 1.00000
  U1 U 0.00976 0.75166 0.02543 1.00000
  U2 U 0.99024 0.24834 0.97457 1.00000
  W1 W 0.84027 0.95956 0.64133 1.00000
  W2 W 0.83950 0.45769 0.64091 1.00000
  W3 W 0.15973 0.04044 0.35867 1.00000
  W4 W 0.16050 0.54231 0.35909 1.00000
  O1 O 0.89976 0.22428 0.69110 1.00000
  O2 O 0.41296 0.62763 0.31907 1.00000
  O3 O 0.84960 0.99146 0.42441 1.00000
  O4 O 0.75572 0.68506 0.09502 1.00000
  O5 O 0.10024 0.77572 0.30890 1.00000
  O6 O 0.83255 0.70680 0.63424 1.00000
  O7 O 0.16745 0.29320 0.36576 1.00000
  O8 O 0.15029 0.56749 0.57652 1.00000
  O9 O 0.26289 0.81650 0.95344 1.00000
  O10 O 0.94519 0.96003 0.85732 1.00000
  O11 O 0.24428 0.31494 0.90498 1.00000
  O12 O 0.94132 0.51063 0.85768 1.00000
  O13 O 0.73711 0.18350 0.04656 1.00000
  O14 O 0.58704 0.37237 0.68093 1.00000
  O15 O 0.84971 0.43251 0.42348 1.00000
  O16 O 0.58862 0.91439 0.68618 1.00000
  O17 O 0.05481 0.03997 0.14268 1.00000
  O18 O 0.15040 0.00854 0.57559 1.00000
  O19 O 0.05868 0.48937 0.14232 1.00000
  O20 O 0.41138 0.08561 0.31382 1.00000

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